sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2012-11-28
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.820 | 8.820 | 8.820 | 0.000 | 8.820 | 1 |
| Name: | Tyrosine-protein kinase JAK1 |
|---|---|
| ID: | JAK1_HUMAN |
| AC: | P23458 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 29.185 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.254 | 1258.875 |
| % Hydrophobic | % Polar |
|---|---|
| 44.50 | 55.50 |
| According to VolSite | |
| HET Code: | C5I |
|---|---|
| Formula: | C15H15N7O |
| Molecular weight: | 309.326 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.2 % |
| Polar Surface area: | 103.49 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 15.1924 | 4.83113 | 0.313696 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C7 | CD1 | LEU- 881 | 3.95 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 889 | 4.3 | 0 | Hydrophobic |
| C14 | CB | VAL- 889 | 4.35 | 0 | Hydrophobic |
| C23 | CG2 | VAL- 889 | 4.14 | 0 | Hydrophobic |
| C6 | CB | ALA- 906 | 4.04 | 0 | Hydrophobic |
| N3 | O | GLU- 957 | 2.75 | 168.83 | H-Bond (Ligand Donor) |
| N10 | N | LEU- 959 | 2.91 | 173.63 | H-Bond (Protein Donor) |
| C6 | CD1 | LEU- 1010 | 3.62 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 1010 | 3.42 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 1010 | 3.64 | 0 | Hydrophobic |
| C17 | CB | ASP- 1021 | 3.65 | 0 | Hydrophobic |
